PubChemLite - Irbesartan metabolite 1 (C25H28N6O3)

Structural Information

Molecular Formula

SMILES

CC(CCC1=NC2(CCC(C2)O)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)O

InChI

InChI=1S/C25H28N6O3/c1-16(32)6-11-22-26-25(13-12-19(33)14-25)24(34)31(22)15-17-7-9-18(10-8-17)20-4-2-3-5-21(20)23-27-29-30-28-23/h2-5,7-10,16,19,32-33H,6,11-15H2,1H3,(H,27,28,29,30)

InChIKey

LIDZWACDVHJFLD-UHFFFAOYSA-N

Compound name

8-hydroxy-2-(3-hydroxybutyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	461.22958	206.7
[M+Na]+	483.21152	212.5
[M-H]-	459.21502	212.2
[M+NH4]+	478.25612	212.0
[M+K]+	499.18546	205.5
[M+H-H2O]+	443.21956	195.3
[M+HCOO]-	505.22050	216.9
[M+CH3COO]-	519.23615	212.6
[M+Na-2H]-	481.19697	200.0
[M]+	460.22175	204.1
[M]-	460.22285	204.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.22958

206.7

[M+Na]+

483.21152

212.5

[M-H]-

459.21502

212.2

[M+NH4]+

478.25612

212.0

[M+K]+

499.18546

205.5

[M+H-H2O]+

443.21956

195.3

[M+HCOO]-

505.22050

216.9

[M+CH3COO]-

519.23615

212.6

[M+Na-2H]-

481.19697

200.0

[M]+

460.22175

204.1

[M]-

460.22285

204.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Irbesartan metabolite 1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe